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PUBCHEM-ZINC03098709

 MMsINC code: MMs02993324
Type: Neutral
Formula: C31H28N2O6S2
SMILES:   S(=O)(=O)(Nc1cc(NS(=O)(=O)c2ccc(cc2)C)cc(-c2c3c(ccc2OC)cccc3
)c1O)c1ccc(cc1)C
InChI:   InChI=1/C31H28N2O6S2/c1-20-8-13-24(14-9-20)40(35,36)32-23-18-27(30-26-7-5-4-6-22(26)12-17-29(30)39-3)31(34)28(19-23)33-41(37,38)25-15-10-21(2)11-16-25/h4-19,32-34H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.705 g/mol  logS: -9.64909  SlogP: 6.43944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17334  Sterimol/B1: 4.09133  Sterimol/B2: 5.01167  Sterimol/B3: 5.92766
  Sterimol/B4: 8.50349  Sterimol/L: 18.1511 
 
 Surface and Volume Properties
  Accessible surface: 796.138  Positive charged surface: 452.113  Negative charged surface: 336.295  Volume: 524.75
  Hydrophobic surface: 609.062  Hydrophilic surface: 187.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.